1-[5-(1-cyclopentylpropan-2-yl)-2,4-dioxo-1-phenyl-1,5-benzodiazepin-3-yl]-3-phenylurea

C30H32N4O3 — CID 10696600

IUPAC1-[5-(1-cyclopentylpropan-2-yl)-2,4-dioxo-1-phenyl-1,5-benzodiazepin-3-yl]-3-phenylurea
SMILESCC(CC1CCCC1)N1C(=O)C(NC(=O)Nc2ccccc2)C(=O)N(c2ccccc2)c2ccccc21
InChIInChI=1S/C30H32N4O3/c1-21(20-22-12-8-9-13-22)33-25-18-10-11-19-26(25)34(24-16-6-3-7-17-24)29(36)27(28(33)35)32-30(37)31-23-14-4-2-5-15-23/h2-7,10-11,14-19,21-22,27H,8-9,12-13,20H2,1H3,(H2,31,32,37)
InChIKeyVARVMURJWDXPOA-UHFFFAOYSA-N
MW496.61 g/mol
LogP5.86
Rot. Bonds6

About 1-[5-(1-cyclopentylpropan-2-yl)-2,4-dioxo-1-phenyl-1,5-benzodiazepin-3-yl]-3-phenylurea

1-[5-(1-cyclopentylpropan-2-yl)-2,4-dioxo-1-phenyl-1,5-benzodiazepin-3-yl]-3-phenylurea (PubChem CID 10696600) has the molecular formula C30H32N4O3 and a molecular weight of 496.61 g/mol. Its IUPAC name is 1-[5-(1-cyclopentylpropan-2-yl)-2,4-dioxo-1-phenyl-1,5-benzodiazepin-3-yl]-3-phenylurea.

Molecular Properties

Compound Name1-[5-(1-cyclopentylpropan-2-yl)-2,4-dioxo-1-phenyl-1,5-benzodiazepin-3-yl]-3-phenylurea
PubChem CID10696600
Molecular FormulaC30H32N4O3
Molecular Weight496.61 g/mol
Exact Mass496.25
IUPAC Name1-[5-(1-cyclopentylpropan-2-yl)-2,4-dioxo-1-phenyl-1,5-benzodiazepin-3-yl]-3-phenylurea
SMILESCC(CC1CCCC1)N1C(=O)C(NC(=O)Nc2ccccc2)C(=O)N(c2ccccc2)c2ccccc21
InChIInChI=1S/C30H32N4O3/c1-21(20-22-12-8-9-13-22)33-25-18-10-11-19-26(25)34(24-16-6-3-7-17-24)29(36)27(28(33)35)32-30(37)31-23-14-4-2-5-15-23/h2-7,10-11,14-19,21-22,27H,8-9,12-13,20H2,1H3,(H2,31,32,37)
InChIKeyVARVMURJWDXPOA-UHFFFAOYSA-N
XLogP5.86
TPSA81.75 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.61
LogP ≤ 55.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[5-(1-cyclopentylpropan-2-yl)-2,4-dioxo-1-phenyl-1,5-benzodiazepin-3-yl]-3-phenylurea?
The IUPAC name of 1-[5-(1-cyclopentylpropan-2-yl)-2,4-dioxo-1-phenyl-1,5-benzodiazepin-3-yl]-3-phenylurea (CID 10696600) is 1-[5-(1-cyclopentylpropan-2-yl)-2,4-dioxo-1-phenyl-1,5-benzodiazepin-3-yl]-3-phenylurea.
What is the SMILES notation for 1-[5-(1-cyclopentylpropan-2-yl)-2,4-dioxo-1-phenyl-1,5-benzodiazepin-3-yl]-3-phenylurea?
The canonical SMILES for 1-[5-(1-cyclopentylpropan-2-yl)-2,4-dioxo-1-phenyl-1,5-benzodiazepin-3-yl]-3-phenylurea is CC(CC1CCCC1)N1C(=O)C(NC(=O)Nc2ccccc2)C(=O)N(c2ccccc2)c2ccccc21.
What is the InChIKey of 1-[5-(1-cyclopentylpropan-2-yl)-2,4-dioxo-1-phenyl-1,5-benzodiazepin-3-yl]-3-phenylurea?
The InChIKey is VARVMURJWDXPOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H32N4O3/c1-21(20-22-12-8-9-13-22)33-25-18-10-11-19-26(25)34(24-16-6-3-7-17-24)29(36)27(28(33)35)32-30(37)31-23-14-4-2-5-15-23/h2-7,10-11,14-19,21-22,27H,8-9,12-13,20H2,1H3,(H2,31,32,37).
What are the key properties of 1-[5-(1-cyclopentylpropan-2-yl)-2,4-dioxo-1-phenyl-1,5-benzodiazepin-3-yl]-3-phenylurea?
1-[5-(1-cyclopentylpropan-2-yl)-2,4-dioxo-1-phenyl-1,5-benzodiazepin-3-yl]-3-phenylurea has a molecular weight of 496.61 g/mol, XLogP of 5.86, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(1-cyclopentylpropan-2-yl)-2,4-dioxo-1-phenyl-1,5-benzodiazepin-3-yl]-3-phenylurea is sourced from PubChem (CID 10696600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).